input word = C00029618

Metabolite InformationStructural formula
Name Aceriphyllic acid A
Formula C30H48O4
Mw 472.35526002
CAS RN 461044-01-9
C_ID C00029618 ,
InChIKey HQGWITLOHQUPBL-ICBURRNMNA-N
InChICode InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26+,27-,28-,29+,30+/m0/s1
SMILES C1[C@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C)C(=O)O)C)C)(CO)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSaxifragaceaeAceriphyllum rossii Ref.
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OrganismAceriphyllum rossii
ReferenceLee,Chem.Pharm.Bull.,55,(2007),1376